N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-[(propan-2-yl)amino]-1,3-thiazole-5-carboxamide

• ChemBase编号: 223170
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(sc(nc1C)NC(C)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(Nc1nc(c(s1)C(=O)NCCc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C18H22N4OS/c1-11(2)21-18-22-12(3)16(24-18)17(23)19-9-8-13-10-20-15-7-5-4-6-14(13)15/h4-7,10-11,20H,8-9H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: CDMGUDBYAQODDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-[(propan-2-yl)amino]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(isopropylamino)-4-methyl-1,3-thiazole-5-carboxamide

登记号

• PubChem SID: 164279080
• PubChem CID: 49652031

理论计算性质

• Acid pKa: 14.26068
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0122874
• LogD (pH = 7.4): 3.0124695
• Log P: 3.012472
• 摩尔折射率: 98.9057 cm^3
• 极化性: 37.84151 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds